ids stringlengths 4 10 | material_id stringlengths 4 10 | pretty_formula stringlengths 1 17 | cif stringlengths 689 1.73k | cif.conv stringlengths 696 5.07k | pos listlengths 1 20 | cell listlengths 3 3 | atomic_numbers listlengths 1 20 | pbc listlengths 3 3 | formation_energy_per_atom float64 -5.15 0.08 | band_gap float64 0 11.8 | e_above_hull float64 0 0.08 | spacegroup.number int64 1 229 | spacegroup.number.conv int64 1 229 | elements listlengths 1 7 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mvc-15358 | mvc-15358 | Ca2NiN2 | # generated using pymatgen
data_Ca2NiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94062766
_cell_length_b 5.94062766
_cell_length_c 6.75629514
_cell_angle_alpha 61.06334675
_cell_angle_beta 61.06334675
_cell_angle_gamma 49.45761561
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2NiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.79172000
_cell_length_b 4.97021200
_cell_length_c 6.75629514
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.18746970
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.7513142528369974,
3.9141566448126484,
6.341102920944892
],
[
3.515923040047051,
1.233516269848621,
4.497013319329967
],
[
4.933311402874084,
1.6102023830518748,
7.5669170493410425
],
[
1.3339258900099642,
3.5374705316093955,
3.271199190933815
],
[
... | [
[
4.591206234205738,
0,
1.9036366928662551
],
[
1.67603105867831,
5.14767291466127,
2.4461072030402677
],
[
0,
0,
6.488372344368335
]
] | [
20,
20,
20,
20,
28,
28,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.743986 | 0 | 0.077668 | 12 | 12 | [
"Ca",
"N",
"Ni"
] |
mp-20987 | mp-20987 | YZnSn | # generated using pymatgen
data_YZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51117822
_cell_length_b 4.51117822
_cell_length_c 16.11918900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000319
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51117822
_cell_length_b 4.51117822
_cell_length_c 16.11918900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
12.089391749999999
],
[
0,
0,
8.0595945
],
[
0,
0,
4.02979725
],
[
-6.850512010431288e-16,
2.6045300015401045,
2.598880723281
],
[
2.2555890012426354,
1.302265000770052,
10.658475223281002
],
[
-... | [
[
4.511178002485271,
0,
1.2779127223647107e-15
],
[
-2.2555890012426363,
3.9067950023101563,
2.762299983753127e-16
],
[
0,
0,
16.119189
]
] | [
39,
39,
39,
39,
30,
30,
30,
30,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.606365 | 0 | 0 | 194 | 194 | [
"Y",
"Zn",
"Sn"
] |
mp-755269 | mp-755269 | V3O5F | # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65614800
_cell_length_b 5.55605516
_cell_length_c 7.50171953
_cell_angle_alpha 84.50991025
_cell_angle_beta 89.27507259
_cell_angle_gamma 88.85874336
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65614800
_cell_length_b 5.55605516
_cell_length_c 7.50171953
_cell_angle_alpha 84.50991025
_cell_angle_beta 89.27507259
_cell_angle_gamma 88.85874336
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
2.486065603935461,
3.7499365915396177,
2.945881870941643
],
[
2.273654625273593,
1.779654730157712,
5.146315088054258
],
[
2.327887660567437,
0,
0.029454868084341453
],
[
4.594436187188012,
0.8072097411413761,
2.6585781914492443
],
[
0.0519724540... | [
[
4.655775321134874,
0,
0.058909736168682905
],
[
0.10394490807418036,
5.529591321697329,
0.5315676928272185
],
[
0,
0,
7.50171953
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.563459 | 0.2058 | 0.043519 | 2 | 2 | [
"F",
"O",
"V"
] |
mp-28809 | mp-28809 | TlBS3 | # generated using pymatgen
data_TlBS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.17007700
_cell_length_b 5.83175800
_cell_length_c 7.06762971
_cell_angle_alpha 66.32774426
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TlBS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83175800
_cell_length_b 12.17007700
_cell_length_c 7.06762971
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.67225574
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.525988183358823,
1.6043697136309216,
1.0912299542050001
],
[
2.383964818411639,
4.868569282209123,
7.176268454205
],
[
-0.5319141815883603,
4.868569282209123,
11.078847045795
],
[
0.6101091833588232,
1.6043697136309216,
4.993808545795
],
[
1.75... | [
[
5.831758,
0,
3.570921884050985e-16
],
[
-2.837683998229537,
6.472938995840044,
4.327675050955118e-16
],
[
0,
0,
12.170077
]
] | [
81,
81,
81,
81,
5,
5,
5,
5,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.67622 | 1.7414 | 0.006877 | 14 | 14 | [
"B",
"S",
"Tl"
] |
mp-30434 | mp-30434 | BaTl2 | # generated using pymatgen
data_BaTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37652145
_cell_length_b 5.37652145
_cell_length_c 8.67941300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999322
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37652145
_cell_length_b 5.37652145
_cell_length_c 8.67941300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
6.50955975
],
[
0,
0,
2.16985325
],
[
2.68826100049205,
1.5520680002121745,
4.738890062696002
],
[
-1.2303845349238113e-15,
3.104136000424348,
0.39918356269600197
],
[
-1.2303845349238113e-15,
3.104136000424348,
3.9405229373040007
... | [
[
5.376522000984102,
0,
1.523044726531779e-15
],
[
-2.6882610004920537,
4.6562040006365235,
3.2921698921447933e-16
],
[
0,
0,
8.679413
]
] | [
56,
56,
81,
81,
81,
81
] | [
1,
1,
1
] | -0.390972 | 0 | 0 | 194 | 194 | [
"Ba",
"Tl"
] |
mp-9619 | mp-9619 | Th(FeP3)4 | # generated using pymatgen
data_Th(FeP3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75900612
_cell_length_b 6.75900612
_cell_length_c 6.75900612
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Th(FeP3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80462801
_cell_length_b 7.80462801
_cell_length_c 7.80462801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
1.5931130208201465,
2.759352693648324,
1.1265010197502718
],
[
4.779339062460441,
2.759352693648324,
3.3795030592508155
],
[
3.186226041640293,
5.518705387296648,
-1.126501020499456
],
[
3.186226041640294,
3.651494676797501e-17,
... | [
[
6.372452083280588,
0,
-2.253002040998911
],
[
-3.1862260416402948,
5.518705387296648,
-2.253002039500544
],
[
0,
0,
6.759006119999999
]
] | [
90,
26,
26,
26,
26,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.656773 | 0.9439 | 0 | 204 | 204 | [
"Fe",
"P",
"Th"
] |
mp-1221455 | mp-1221455 | MoCl2O | # generated using pymatgen
data_MoCl2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04709375
_cell_length_b 7.04709375
_cell_length_c 7.04709375
_cell_angle_alpha 149.67771864
_cell_angle_beta 148.17293492
_cell_angle_gamma 44.53330027
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MoCl2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68611800
_cell_length_b 3.86443400
_cell_length_c 13.04319000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.2074610715053127,
0.48548499457576155,
1.0995461715150712
],
[
1.0632496053097018,
3.2197436573491207,
3.9239250015695597
],
[
3.4142650020617786,
1.852614325962441,
5.5532587228803765
]
] | [
[
3.5578193273085432,
0,
-0.9640474773238777
],
[
-0.28710865049352907,
3.705228651924882,
-1.0595750995914914
],
[
0,
0,
7.04709375
]
] | [
42,
17,
17,
8
] | [
1,
1,
1
] | -1.526187 | 0 | 0.051415 | 71 | 71 | [
"Cl",
"Mo",
"O"
] |
mp-655489 | mp-655489 | Pb4SeBr6 | # generated using pymatgen
data_Pb4SeBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.74794174
_cell_length_b 9.74794174
_cell_length_c 9.74794174
_cell_angle_alpha 154.06730153
_cell_angle_beta 117.09882165
_cell_angle_gamma 69.21667078
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Pb4SeBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37446200
_cell_length_b 10.17223200
_cell_length_c 16.04616001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.7329974708188556,
4.228974696147338,
7.62616979787012
],
[
3.1983894146833074,
0.2904651539140679,
5.604930284680267
],
[
4.306473409038659,
0.3061787439791053,
10.540329558899774
],
[
1.735189975367585,
4.4244194530579595,
11.959759348178059
],
[
... | [
[
4.262922030843143,
0,
0.9815363245087135
],
[
1.2220488858947418,
8.591355967762087,
4.4404467480329455
],
[
0,
0,
9.747941740948589
]
] | [
82,
82,
82,
82,
34,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.149281 | 2.0595 | 0.044877 | 44 | 44 | [
"Br",
"Pb",
"Se"
] |
mp-1185892 | mp-1185892 | MgMnPd2 | # generated using pymatgen
data_MgMnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44804955
_cell_length_b 4.44804955
_cell_length_c 4.44804955
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgMnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29049200
_cell_length_b 6.29049200
_cell_length_c 6.29049200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.568082605061294,
1.8159086246860559,
4.4480495499999995
],
[
0,
0,
0
],
[
3.8521239075919413,
2.7238629370290828,
6.672074325
],
[
1.2840413025306474,
0.9079543123430279,
2.2240247749999997
]
] | [
[
3.8521239075919413,
0,
2.2240247749999997
],
[
1.2840413025306479,
3.63181724937211,
2.2240247749999993
],
[
0,
0,
4.44804955
]
] | [
12,
25,
46,
46
] | [
1,
1,
1
] | -0.475588 | 0 | 0 | 225 | 225 | [
"Mg",
"Mn",
"Pd"
] |
mp-753203 | mp-753203 | VO2F | # generated using pymatgen
data_VO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21394405
_cell_length_b 5.21394405
_cell_length_c 5.22700785
_cell_angle_alpha 62.42320468
_cell_angle_beta 62.42320468
_cell_angle_gamma 57.94290995
_symmetry_Int_Tables_number 1
_chemical_formula_structural VO... | # generated using pymatgen
data_VO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.12295400
_cell_length_b 5.05099600
_cell_length_c 5.22700785
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.94837499
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
-1.3357257898036232,
3.8541482125515203,
1.8277496846130445
],
[
1.3357257898036226,
3.8541482125515203,
-0.7857542403869555
],
[
-0.8123794669120618,
2.307078703089572,
1.7663940426251783
],
[
2.320839217871389,
3.8444835034157165,
0.7541801082419991
... | [
[
5.050995998470862,
0,
3.092843041016715e-16
],
[
-2.5254979992354305,
3.8705282882674683,
-2.4137280671421
],
[
0,
0,
5.22700785
]
] | [
23,
23,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.459425 | 1.719 | 0.006703 | 9 | 9 | [
"F",
"O",
"V"
] |
mp-2958 | mp-2958 | Dy(BC)2 | # generated using pymatgen
data_Dy(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35165000
_cell_length_b 5.35165000
_cell_length_c 3.57096300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Dy(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35165000
_cell_length_b 5.35165000
_cell_length_c 3.57096300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.638470260664233e-16,
2.675825,
2.675825
],
[
0,
0,
0
],
[
1.7854815,
0.7321057200000001,
3.4079307200000004
],
[
1.7854814999999997,
3.4079307199999995,
4.619544280000001
],
[
1.7854814999999997,
4.61954428,
1.9437192800000005
],
[... | [
[
3.570963,
0,
2.1865842039118148e-16
],
[
-3.2769405213284665e-16,
5.35165,
3.2769405213284665e-16
],
[
0,
0,
5.35165
]
] | [
66,
66,
5,
5,
5,
5,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.446842 | 0 | 0 | 127 | 127 | [
"Dy",
"B",
"C"
] |
mp-973634 | mp-973634 | Ho(AlC)3 | # generated using pymatgen
data_Ho(AlC)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42882787
_cell_length_b 3.42882787
_cell_length_c 17.30045500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999744
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ho(AlC)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42882787
_cell_length_b 3.42882787
_cell_length_c 17.30045500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
0,
0,
8.6502275
],
[
1.714414001338195,
0.9898173341079035,
14.99506556852
],
[
6.344606326751358e-17,
1.979634668215807,
12.97534125
],
[
1.714414001338195,
0.9898173341079035,
10.95561693148
],
[
6.344606326751358e-... | [
[
3.4288280026763895,
0,
9.713079211253858e-16
],
[
-1.7144140013381945,
2.9694520023237105,
2.0995515379113683e-16
],
[
0,
0,
17.300455
]
] | [
67,
67,
13,
13,
13,
13,
13,
13,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.302933 | 0 | 0 | 194 | 194 | [
"Al",
"C",
"Ho"
] |
mp-565431 | mp-565431 | Rb(WO3)3 | # generated using pymatgen
data_Rb(WO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53009340
_cell_length_b 7.53009340
_cell_length_c 3.88298900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999470
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Rb(WO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53009340
_cell_length_b 7.53009340
_cell_length_c 3.88298900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
1.9414945000000012,
3.2606262627727767,
5.64756974838409
],
[
1.9414945000000012,
3.2606262627727767,
1.8825230483840885
],
[
1.9414945000000023,
6.521252525545553,
-6.032318214355022e-7
],
[
1.941494500000002,
5.150061363261717,... | [
[
3.882989,
0,
2.3776450249871906e-16
],
[
2.4967063297102023e-15,
6.521252525545553,
-3.765047303231823
],
[
0,
0,
7.530093400000001
]
] | [
37,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.2379 | 0 | 0.0038 | 191 | 191 | [
"O",
"Rb",
"W"
] |
mp-1078389 | mp-1078389 | MoN | # generated using pymatgen
data_MoN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87114568
_cell_length_b 2.87114568
_cell_length_c 11.46374200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999254
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MoN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87114568
_cell_length_b 2.87114568
_cell_length_c 11.46374200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
0,
0,
8.5978065
],
[
0,
0,
2.8659355
],
[
0,
0,
5.731871
],
[
0,
0,
0
],
[
1.435573001872119,
0.8288283344630095,
7.214591390280001
],
[
1.611943918611742e-17,
1.657656668926019,
4.249150609720002
],
[
1.6119439186... | [
[
2.871146003744238,
0,
8.133294682519766e-16
],
[
-1.4355730018721187,
2.4864850033890287,
1.7580696834488758e-16
],
[
0,
0,
11.463742
]
] | [
42,
42,
42,
42,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.536782 | 0 | 0.010333 | 194 | 194 | [
"Mo",
"N"
] |
mp-20242 | mp-20242 | RbMnAs | # generated using pymatgen
data_RbMnAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48561600
_cell_length_b 4.48561600
_cell_length_c 8.39963600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbMnAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48561600
_cell_length_b 4.48561600
_cell_length_c 8.39963600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3733238191510386e-16,
2.242808,
5.49222799314
],
[
2.242808,
0,
2.90740800686
],
[
2.242808,
2.242808,
2.746647638302077e-16
],
[
0,
0,
0
],
[
-1.3733238191510386e-16,
2.242808,
1.37283650784
],
[
2.242808,
0,
7.0267994... | [
[
4.485616,
0,
2.746647638302077e-16
],
[
-2.746647638302077e-16,
4.485616,
2.746647638302077e-16
],
[
0,
0,
8.399636
]
] | [
37,
37,
25,
25,
33,
33
] | [
1,
1,
1
] | -0.202562 | 0 | 0.079478 | 129 | 129 | [
"As",
"Mn",
"Rb"
] |
mp-18750 | mp-18750 | Mn(FeO2)2 | # generated using pymatgen
data_Mn(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09896721
_cell_length_b 6.09897021
_cell_length_c 6.09896501
_cell_angle_alpha 120.00020189
_cell_angle_beta 90.00012569
_cell_angle_gamma 59.99978130
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mn(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62522740
_cell_length_b 8.62522740
_cell_length_c 8.62522740
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.8802979866327524,
4.35727866409655,
-1.52474563486663
],
[
0.8803239085035145,
0.6224811857075876,
4.574215128348319
],
[
-1.7606068353090982,
2.4898898844416877,
3.049464719295353
],
[
0.8803118279055853,
2.4898898844416877,
1.5247271229827548
],
... | [
[
5.281847890125148,
0,
-3.049469093622965
],
[
-3.521217191879594,
4.9797698093437575,
-0.00003467240176152474
],
[
0,
0,
6.09897021
]
] | [
25,
25,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.836121 | 1.2203 | 0 | 227 | 227 | [
"Mn",
"Fe",
"O"
] |
mp-632667 | mp-632667 | YbH2 | # generated using pymatgen
data_YbH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79053646
_cell_length_b 3.79053646
_cell_length_c 5.07578500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000801
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YbH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79053646
_cell_length_b 3.79053646
_cell_length_c 5.07578500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
1.5578146176455383e-16,
2.188467333874137,
1.26894625
],
[
1.895268000537772,
1.0942336669370683,
3.8068387500000007
],
[
1.895268000537772,
1.0942336669370683,
1.2689462500000002
],
[
1.5578146176455383e-16,
2.188467333874137,
3.8068387500000003
],
... | [
[
3.7905360010755444,
0,
1.0737714578514261e-15
],
[
-1.8952680005377727,
3.2827010008112048,
2.32103417139517e-16
],
[
0,
0,
5.075785
]
] | [
70,
70,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.686091 | 0.7787 | 0.035382 | 194 | 194 | [
"H",
"Yb"
] |
mp-755852 | mp-755852 | Mn6O7F5 | # generated using pymatgen
data_Mn6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63129365
_cell_length_b 5.63129365
_cell_length_c 7.57700471
_cell_angle_alpha 69.48024804
_cell_angle_beta 69.48024804
_cell_angle_gamma 69.25135738
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.26777801
_cell_length_b 6.39954401
_cell_length_c 7.57700471
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.21263922
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1113437942350837,
1.57198820826458,
2.414958627648872
],
[
4.458304116024871,
3.3663921119365585,
5.064189610246321
],
[
2.2420513355221336,
1.674891268274663,
6.460692819124114
],
[
4.592044007148997,
3.465322100468104,
9.109923801721562
],
[
... | [
[
5.273995975610424,
0,
1.9739388596852177
],
[
1.3913457360764638,
5.087159383531913,
1.9739388596852177
],
[
0,
0,
7.57700471
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.228777 | 0 | 0.061426 | 5 | 5 | [
"F",
"Mn",
"O"
] |
mp-274 | mp-274 | Nb5Sb4 | # generated using pymatgen
data_Nb5Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58331765
_cell_length_b 7.58331765
_cell_length_c 7.58331765
_cell_angle_alpha 93.20384428
_cell_angle_beta 93.20384428
_cell_angle_gamma 152.65079337
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nb5Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.42043600
_cell_length_b 10.42043600
_cell_length_c 3.58550600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.1918410694772315,
0.4476352968116112,
2.684761291346495
],
[
3.3780451929830506,
5.041462043747291,
1.2825942200527858
],
[
1.8477617067210634,
2.326898918403312,
7.5721840778190215
],
[
4.033965830226882,
6.920725665338992,
... | [
[
3.4838712646360883,
0,
0.847640431468484
],
[
1.7419356350680255,
7.368360962150603,
0.4238202164033241
],
[
0,
0,
7.58331765
]
] | [
41,
41,
41,
41,
41,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.392558 | 0 | 0 | 87 | 87 | [
"Nb",
"Sb"
] |
mp-865098 | mp-865098 | NaLaAu2 | # generated using pymatgen
data_NaLaAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17995032
_cell_length_b 5.17995032
_cell_length_c 5.17995032
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaLaAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32555599
_cell_length_b 7.32555599
_cell_length_c 7.32555599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.9906457116408878,
2.1147058628277406,
5.17995032
],
[
1.495322855820444,
1.0573529314138697,
2.58997516
],
[
4.485968567461332,
3.17205879424161,
7.76992548
]
] | [
[
4.485968567461333,
0,
2.5899751600000007
],
[
1.495322855820444,
4.22941172565548,
2.5899751600000003
],
[
0,
0,
5.17995032
]
] | [
11,
57,
79,
79
] | [
1,
1,
1
] | -0.623927 | 0 | 0 | 225 | 225 | [
"Na",
"La",
"Au"
] |
mp-1220905 | mp-1220905 | NaTmTi2O6 | # generated using pymatgen
data_NaTmTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30759000
_cell_length_b 5.52152600
_cell_length_c 7.60387000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NaTmTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30759000
_cell_length_b 5.52152600
_cell_length_c 7.60387000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.61959819763,
3.937256630924,
3.8019350000000003
],
[
5.273393197630001,
1.584269369076,
4.199107255974563e-16
],
[
0.10237810350999996,
0.970225984142,
3.801935
],
[
2.7561731035099997,
4.551300015858,
4.474536782744673e-16
],
[
2.7199806473,
... | [
[
5.30759,
0,
3.2499615523432503e-16
],
[
-3.380959571154444e-16,
5.521526,
3.380959571154444e-16
],
[
0,
0,
7.60387
]
] | [
11,
11,
69,
69,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.451609 | 2.4036 | 0.012929 | 31 | 31 | [
"Na",
"O",
"Ti",
"Tm"
] |
mp-2268 | mp-2268 | TbAg | # generated using pymatgen
data_TbAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66013100
_cell_length_b 3.66013100
_cell_length_c 3.66013100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | # generated using pymatgen
data_TbAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66013100
_cell_length_b 3.66013100
_cell_length_c 3.66013100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | [
[
1.8300654999999997,
1.8300655,
1.8300655000000001
],
[
0,
0,
0
]
] | [
[
3.660131,
0,
2.2411838568050004e-16
],
[
-2.2411838568050004e-16,
3.660131,
2.2411838568050004e-16
],
[
0,
0,
3.660131
]
] | [
65,
47
] | [
1,
1,
1
] | -0.310714 | 0 | 0 | 221 | 221 | [
"Ag",
"Tb"
] |
mp-981215 | mp-981215 | Zn3Co | # generated using pymatgen
data_Zn3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73377200
_cell_length_b 3.73377200
_cell_length_c 3.73377200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_Zn3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73377200
_cell_length_b 3.73377200
_cell_length_c 3.73377200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
-1.1431379821365027e-16,
1.866886,
1.8668860000000003
],
[
1.866886,
0,
1.8668860000000003
],
[
1.8668859999999998,
1.866886,
2.2862759642730055e-16
],
[
0,
0,
0
]
] | [
[
3.733772,
0,
2.2862759642730055e-16
],
[
-2.2862759642730055e-16,
3.733772,
2.2862759642730055e-16
],
[
0,
0,
3.733772
]
] | [
30,
30,
30,
27
] | [
1,
1,
1
] | -0.054867 | 0 | 0.032537 | 221 | 221 | [
"Zn",
"Co"
] |
mp-553956 | mp-553956 | P2Pb3O8 | # generated using pymatgen
data_P2Pb3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54308466
_cell_length_b 5.54308466
_cell_length_c 7.58101384
_cell_angle_alpha 68.60967447
_cell_angle_beta 68.60967447
_cell_angle_gamma 61.17335053
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_P2Pb3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.54364401
_cell_length_b 5.64110000
_cell_length_c 7.58101384
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.06642318
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.6933437723984397,
0.45243647166961787,
1.966192887519614
],
[
6.546407842408437,
4.271811162425109,
9.658163849850665
],
[
5.227498852229379,
3.411166625436268,
5.6355809462451765
],
[
2.0122527625774977,
1.3130810086584594,
5.988775791125103
],
[
... | [
[
5.161262646048797,
0,
2.0216714486851406
],
[
2.078488968758079,
4.724247634094727,
2.021671448685137
],
[
0,
0,
7.58101384
]
] | [
15,
15,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.300605 | 3.1837 | 0.034709 | 12 | 12 | [
"O",
"P",
"Pb"
] |
mp-1217224 | mp-1217224 | Ti4Co5Ni | # generated using pymatgen
data_Ti4Co5Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03013000
_cell_length_b 3.03013000
_cell_length_c 13.94581000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ti4Co5Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03013000
_cell_length_b 3.03013000
_cell_length_c 13.94581000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.515065,
1.515065,
2.56166400147
],
[
1.515065,
1.515065,
5.50623810811
],
[
1.515065,
1.515065,
8.43957189189
],
[
1.515065,
1.515065,
11.38414599853
],
[
0,
0,
12.64228119349
],
[
0,
0,
1.30352880651
],
[
0,
... | [
[
3.03013,
0,
1.8554195027501848e-16
],
[
-1.8554195027501848e-16,
3.03013,
1.8554195027501848e-16
],
[
0,
0,
13.94581
]
] | [
22,
22,
22,
22,
27,
27,
27,
27,
27,
28
] | [
1,
1,
1
] | -0.300701 | 0 | 0.073769 | 123 | 123 | [
"Co",
"Ni",
"Ti"
] |
mp-1540000 | mp-1540000 | BaGaH5 | # generated using pymatgen
data_BaGaH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60669300
_cell_length_b 5.01670018
_cell_length_c 8.74794110
_cell_angle_alpha 89.99687270
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaGaH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60669300
_cell_length_b 5.01670018
_cell_length_c 8.74794110
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1962752516259998,
3.7630017159118077,
5.79393178972769
],
[
3.499621751626,
1.253698456615416,
2.9542831302045722
],
[
3.08754384939,
1.2551583163656213,
7.500736914554873
],
[
0.7841973493899997,
3.7615418561616027,
1.24747800537739
],
[
1.490... | [
[
4.606693,
0,
2.820785918552259e-16
],
[
-3.0718429042837194e-16,
5.016700172527224,
0.0002738199322618839
],
[
0,
0,
8.7479411
]
] | [
56,
56,
31,
31,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.365474 | 3.1292 | 0 | 31 | 31 | [
"Ba",
"Ga",
"H"
] |
mp-639 | mp-639 | US2 | # generated using pymatgen
data_US2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05493700
_cell_length_b 7.02605800
_cell_length_c 8.45776700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural US2... | # generated using pymatgen
data_US2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05493700
_cell_length_b 7.02605800
_cell_length_c 8.45776700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural US2... | [
[
1.0137342499999997,
5.267562151644,
1.0327356395350005
],
[
3.04120275,
1.758495848356,
7.425031360465001
],
[
1.01373425,
1.754533151644,
3.196147860465
],
[
3.0412027499999996,
5.271524848356,
5.261619139535001
],
[
1.01373425,
0.2076129878... | [
[
4.054937,
0,
2.4829328088970853e-16
],
[
-4.302219720161827e-16,
7.026058,
4.302219720161827e-16
],
[
0,
0,
8.457767
]
] | [
92,
92,
92,
92,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.70229 | 0 | 0.003082 | 62 | 62 | [
"S",
"U"
] |
mp-5423 | mp-5423 | Pr(MnSi)2 | # generated using pymatgen
data_Pr(MnSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97143067
_cell_length_b 5.97143067
_cell_length_c 5.97143067
_cell_angle_alpha 140.99369956
_cell_angle_beta 140.99369956
_cell_angle_gamma 56.34756963
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Pr(MnSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98722800
_cell_length_b 3.98722800
_cell_length_c 10.52786601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.700971364568961,
0.9321910804578161,
1.6545446303796891
],
[
0.5860073614013858,
2.7965732413734474,
1.6545446301077398
],
[
2.0581713120748666,
2.334799338993542,
-0.16034959084592185
],
[
1.22880741389548,
1.3939649828377212,... | [
[
3.758453366152748,
0,
-1.3311707044843357
],
[
-0.4714746401824016,
3.7287643218312634,
-1.3311707050282353
],
[
0,
0,
5.97143067
]
] | [
59,
25,
25,
14,
14
] | [
1,
1,
1
] | -0.526543 | 0 | 0 | 139 | 139 | [
"Mn",
"Pr",
"Si"
] |
mp-1102660 | mp-1102660 | FeCoSi | # generated using pymatgen
data_FeCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78061700
_cell_length_b 4.88656400
_cell_length_c 7.12575000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FeCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78061700
_cell_length_b 4.88656400
_cell_length_c 7.12575000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.83546275,
2.226499361268,
1.6107116557500003
],
[
2.8354627499999996,
4.669781361268,
1.9521633442500006
],
[
0.9451542499999999,
2.660064638732,
5.51503834425
],
[
0.94515425,
0.216782638732,
5.17358665575
],
[
2.83546275,
1.572247080436,
... | [
[
3.780617,
0,
2.3149602539260344e-16
],
[
-2.9921574807143436e-16,
4.886564,
2.9921574807143436e-16
],
[
0,
0,
7.12575
]
] | [
26,
26,
26,
26,
27,
27,
27,
27,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.357399 | 0 | 0.073687 | 62 | 62 | [
"Co",
"Fe",
"Si"
] |
mp-1216170 | mp-1216170 | Y(VFe5)2 | # generated using pymatgen
data_Y(VFe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69016600
_cell_length_b 6.43861639
_cell_length_c 6.43861639
_cell_angle_alpha 97.26026129
_cell_angle_beta 111.35968493
_cell_angle_gamma 68.64031507
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Y(VFe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69016600
_cell_length_b 8.44937800
_cell_length_c 8.51078600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.5780298981563705,
2.1533033801636874,
3.7282323597711495
],
[
2.9581690664216693,
3.8429021946131567,
5.313212690012971
],
[
3.8617454495905643,
4.639851881351171,
3.0027734413419864
],
[
2.6744535149874755,
1.3563536934256712,... | [
[
4.368009396715805,
0,
1.7082596458847894
],
[
2.1681895678622345,
5.996205574776843,
0.8945690137743071
],
[
0,
0,
6.4386163901250235
]
] | [
39,
23,
23,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.069669 | 0 | 0.028497 | 71 | 71 | [
"Fe",
"V",
"Y"
] |
mp-1227060 | mp-1227060 | CaSmAlO4 | # generated using pymatgen
data_CaSmAlO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58423269
_cell_length_b 6.58423269
_cell_length_c 6.58423269
_cell_angle_alpha 147.37002393
_cell_angle_beta 147.37002393
_cell_angle_gamma 46.81621206
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CaSmAlO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69925600
_cell_length_b 3.69925600
_cell_length_c 12.08467999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.0882771593587144,
2.2755592610265967,
0.55018974788833
],
[
1.1630325637730778,
1.2673363348867246,
3.9734024680543474
],
[
0.02343048823088409,
0.025531795070983847,
0.08004828296663061
],
[
2.701738500081514,
2.94403740288026,
2.646028575802262
],
... | [
[
3.5502937641925714,
0,
-1.0391867653809617
],
[
-0.3041745856273049,
3.537239549873074,
-1.0391867655430331
],
[
0,
0,
6.58423269
]
] | [
20,
62,
13,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.57786 | 3.4333 | 0.011 | 107 | 107 | [
"Al",
"Ca",
"O",
"Sm"
] |
mp-984355 | mp-984355 | CeErMg2 | # generated using pymatgen
data_CeErMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35518694
_cell_length_b 5.35518694
_cell_length_c 5.35518694
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeErMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57337800
_cell_length_b 7.57337800
_cell_length_c 7.57337800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.0918186213697685,
2.1862459133694037,
5.355186939999999
],
[
1.5459093106848834,
1.093122956684701,
2.677593469999999
],
[
4.637727932054652,
3.2793688700541064,
8.032780409999999
]
] | [
[
4.637727932054652,
0,
2.67759347
],
[
1.5459093106848838,
4.37249182673881,
2.6775934699999997
],
[
0,
0,
5.3551869399999985
]
] | [
58,
68,
12,
12
] | [
1,
1,
1
] | -0.007602 | 0 | 0.036991 | 225 | 225 | [
"Ce",
"Er",
"Mg"
] |
mp-1071839 | mp-1071839 | UCu4Au | # generated using pymatgen
data_UCu4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05348286
_cell_length_b 5.05348286
_cell_length_c 5.05348286
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_UCu4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14670400
_cell_length_b 7.14670400
_cell_length_c 7.14670400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.9176267719364697,
3.5971541007108523,
5.053482860000001
],
[
2.1944557830063784,
1.5517176597914528,
3.8009139646132515
],
[
2.1944557830063784,
1.5517176597914524,
6.306051755386751
],
[
4.363968749796654,
1.5517176597914528,
... | [
[
4.37644453434924,
0,
2.5267414300000004
],
[
1.45881484478308,
4.126151476966866,
2.5267414300000004
],
[
0,
0,
5.05348286
]
] | [
92,
29,
29,
29,
29,
79
] | [
1,
1,
1
] | -0.036801 | 0 | 0.026605 | 216 | 216 | [
"Au",
"Cu",
"U"
] |
mp-19933 | mp-19933 | PuSb | # generated using pymatgen
data_PuSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53949500
_cell_length_b 3.53949500
_cell_length_c 4.24238500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu... | # generated using pymatgen
data_PuSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53949500
_cell_length_b 3.53949500
_cell_length_c 4.24238500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu... | [
[
0,
0,
0
],
[
1.7697475,
1.7697475,
2.1211925
]
] | [
[
3.539495,
0,
2.1673156111740305e-16
],
[
-2.1673156111740305e-16,
3.539495,
2.1673156111740305e-16
],
[
0,
0,
4.242385
]
] | [
94,
51
] | [
1,
1,
1
] | -0.71087 | 0 | 0.0265 | 123 | 123 | [
"Pu",
"Sb"
] |
mp-35220 | mp-35220 | PHN2 | # generated using pymatgen
data_PHN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90313996
_cell_length_b 4.90313996
_cell_length_c 4.90313996
_cell_angle_alpha 121.71820214
_cell_angle_beta 121.17421360
_cell_angle_gamma 87.51350464
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PHN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77525600
_cell_length_b 4.81586200
_cell_length_c 7.08290400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PH... | [
[
1.4287681818183509,
0.539047029669611,
2.562683294561027
],
[
-0.002650836163513669,
1.452201953255205,
-0.004754623047388497
],
[
1.5385101641779464,
2.9868734743872243,
-0.7313588054870436
],
[
3.399138141953366,
0.9956244914624076,
-0.2186006919798506... | [
[
4.170827229643282,
0,
-2.325353760988346
],
[
-1.31859253833361,
3.9824979658496322,
-2.3650688159843756
],
[
0,
0,
4.90313996
]
] | [
15,
15,
1,
1,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.55037 | 4.8474 | 0.001931 | 24 | 24 | [
"H",
"N",
"P"
] |
mp-865984 | mp-865984 | BaTlHg2 | # generated using pymatgen
data_BaTlHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64590824
_cell_length_b 5.64590824
_cell_length_c 5.64590824
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaTlHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98452000
_cell_length_b 7.98452000
_cell_length_c 7.98452000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.259666642183926,
2.3049323870958376,
5.64590824
],
[
1.6298333210919633,
1.1524661935479192,
2.82295412
],
[
4.889499963275889,
3.4573985806437566,
8.468862360000001
]
] | [
[
4.889499963275889,
0,
2.8229541200000003
],
[
1.629833321091963,
4.609864774191675,
2.8229541200000003
],
[
0,
0,
5.64590824
]
] | [
56,
81,
80,
80
] | [
1,
1,
1
] | -0.403217 | 0 | 0 | 225 | 225 | [
"Ba",
"Tl",
"Hg"
] |
mp-559931 | mp-559931 | VF3 | # generated using pymatgen
data_VF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49786590
_cell_length_b 5.49786590
_cell_length_c 5.49786624
_cell_angle_alpha 57.54017061
_cell_angle_beta 57.54017061
_cell_angle_gamma 57.54016328
_symmetry_Int_Tables_number 1
_chemical_formula_structural VF3... | # generated using pymatgen
data_VF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29220239
_cell_length_b 5.29220239
_cell_length_c 13.71191285
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
3.129553165786236,
2.173396689433055,
5.2960498322530345
],
[
0,
0,
0
],
[
1.9190523085311435,
3.2600950341495825,
6.420239251223764
],
[
4.043435680288931,
1.5138099153305327,
6.920793533282305
],
[
4.397711405926956,
3.6872066047635874,
... | [
[
4.6389230085100435,
0,
2.5471167122530343
],
[
1.6201833230624283,
4.34679337886611,
2.547116712253034
],
[
0,
0,
5.49786624
]
] | [
23,
23,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.222054 | 1.6357 | 0 | 167 | 167 | [
"V",
"F"
] |
mp-1018720 | mp-1018720 | HfVSi | # generated using pymatgen
data_HfVSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65997800
_cell_length_b 3.65997800
_cell_length_c 7.18051800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HfVSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65997800
_cell_length_b 3.65997800
_cell_length_c 7.18051800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
-1.120545085662433e-16,
1.829989,
2.5901205503700004
],
[
1.829989,
0,
4.59039744963
],
[
0,
0,
0
],
[
1.8299889999999999,
1.829989,
2.241090171324866e-16
],
[
-1.120545085662433e-16,
1.829989,
5.405328798486001
],
[
1.829989,
... | [
[
3.659978,
0,
2.241090171324866e-16
],
[
-2.241090171324866e-16,
3.659978,
2.241090171324866e-16
],
[
0,
0,
7.180518
]
] | [
72,
72,
23,
23,
14,
14
] | [
1,
1,
1
] | -0.705237 | 0 | 0 | 129 | 129 | [
"Hf",
"V",
"Si"
] |
mp-10780 | mp-10780 | RbSmSe2 | # generated using pymatgen
data_RbSmSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39841561
_cell_length_b 8.39841561
_cell_length_c 8.39841504
_cell_angle_alpha 29.88377158
_cell_angle_beta 29.88377158
_cell_angle_gamma 29.88377626
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbSmSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33088159
_cell_length_b 4.33088159
_cell_length_c 24.05266787
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
3.063833970853931,
1.852934389429496,
5.315877879906534
],
[
1.4275873110514474,
0.8633710728858951,
3.0488883242708504
],
[
4.700080630656414,
2.842497705973098,
7.582867435542219
]
] | [
[
4.184444906104295,
0,
1.1166703599065344
],
[
1.943223035603567,
3.705868778858993,
1.1166703599065346
],
[
0,
0,
8.39841504
]
] | [
37,
62,
34,
34
] | [
1,
1,
1
] | -1.964415 | 1.9753 | 0 | 166 | 166 | [
"Rb",
"Se",
"Sm"
] |
mp-33560 | mp-33560 | Ca(CeS2)2 | # generated using pymatgen
data_Ca(CeS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41282297
_cell_length_b 7.41282297
_cell_length_c 7.41282297
_cell_angle_alpha 109.73848929
_cell_angle_beta 109.73848929
_cell_angle_gamma 108.93799560
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ca(CeS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53133400
_cell_length_b 8.53133400
_cell_length_c 8.61582600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.215765996714389,
3.031107885271165,
3.3778047026089553e-10
],
[
2.607882998357194,
1.5155539426355826,
3.70641148516889
],
[
-1.7811429485281491,
4.5272869863040945,
-1.174990909504378
],
[
1.317646010877838,
2.273330913953374,
0.027905449155740347
]... | [
[
6.97727428069078,
0,
-2.5035151260887054
],
[
-3.5230165679527814,
6.0622157705423305,
-2.4057927171470292
],
[
0,
0,
7.41282297
]
] | [
20,
20,
58,
58,
58,
58,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.31671 | 0 | 0.032173 | 122 | 122 | [
"Ca",
"Ce",
"S"
] |
mp-27280 | mp-27280 | Na2MnCl4 | # generated using pymatgen
data_Na2MnCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87850600
_cell_length_b 6.96657800
_cell_length_c 12.04935600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Na2MnCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87850600
_cell_length_b 6.96657800
_cell_length_c 12.04935600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.939253,
0.580120883216,
8.208852712764
],
[
1.9392529999999994,
6.386457116784,
3.8405032872360003
],
[
1.9392529999999997,
2.9031681167839998,
2.1841747127640003
],
[
1.9392529999999997,
4.063409883216,
9.865181287236
],
[
-2.1328993621775925e... | [
[
3.878506,
0,
2.374899979186902e-16
],
[
-4.265798724355185e-16,
6.966578,
4.265798724355185e-16
],
[
0,
0,
12.049356
]
] | [
11,
11,
11,
11,
25,
25,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.841906 | 2.0979 | 0.01101 | 55 | 55 | [
"Cl",
"Mn",
"Na"
] |
mp-1223944 | mp-1223944 | HoAlFe | # generated using pymatgen
data_HoAlFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40859514
_cell_length_b 5.40844434
_cell_length_c 8.56881500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 59.73708629
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoAlFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38701240
_cell_length_b 9.38021538
_cell_length_c 8.56881500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.00011429206777557975,
3.1233256234818696,
4.838664160645001
],
[
2.6935932173864936,
1.5275305530432306,
3.847689274710001
],
[
2.6935932173864936,
1.5275305530432306,
0.4367182252900003
],
[
0.00011429206777557975,
3.1233256234818696,
8.014558339355
... | [
[
5.387012395719651,
0,
3.298593743692593e-16
],
[
-2.6933547957992974,
4.690107687763999,
3.3117170246738095e-16
],
[
0,
0,
8.568815
]
] | [
67,
67,
67,
67,
13,
13,
13,
13,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.301141 | 0 | 0.008012 | 38 | 38 | [
"Al",
"Fe",
"Ho"
] |
mp-11265 | mp-11265 | BaCaSn | # generated using pymatgen
data_BaCaSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32522400
_cell_length_b 8.91054200
_cell_length_c 9.77541900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaCaSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32522400
_cell_length_b 8.91054200
_cell_length_c 9.77541900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.331306,
0.19096182560199998,
1.7731632524099998
],
[
3.993918,
8.719580174398,
8.00225574759
],
[
1.3313059999999999,
4.646232825602,
3.1145462475900003
],
[
3.993918,
4.264309174398,
6.66087275241
],
[
3.993918,
7.625971533653999,
4.19... | [
[
5.325224,
0,
3.2607592631713326e-16
],
[
-5.456133369484027e-16,
8.910542,
5.456133369484027e-16
],
[
0,
0,
9.775419
]
] | [
56,
56,
56,
56,
20,
20,
20,
20,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.676118 | 0.244 | 0 | 62 | 62 | [
"Ba",
"Ca",
"Sn"
] |
mp-685607 | mp-685607 | CsTaSe3 | # generated using pymatgen
data_CsTaSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18906800
_cell_length_b 7.76013300
_cell_length_c 13.44037100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsTaSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18906800
_cell_length_b 7.76013300
_cell_length_c 13.44037100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.652798973836,
1.94003325,
12.318032819645
],
[
1.5362690261639995,
5.82009975,
1.1223381803550005
],
[
4.630803026164,
5.82009975,
5.597847319645001
],
[
1.5582649738359995,
1.94003325,
7.842523680355002
],
[
2.8426079870599996,
5.82009975,... | [
[
6.189068,
0,
3.7897111579526554e-16
],
[
-4.751711019703874e-16,
7.760133,
4.751711019703874e-16
],
[
0,
0,
13.440371
]
] | [
55,
55,
55,
55,
73,
73,
73,
73,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.26106 | 0.0872 | 0.00317 | 62 | 62 | [
"Cs",
"Se",
"Ta"
] |
mp-1102860 | mp-1102860 | CaPdPb | # generated using pymatgen
data_CaPdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79228800
_cell_length_b 7.36131700
_cell_length_c 8.33398400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaPdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79228800
_cell_length_b 7.36131700
_cell_length_c 8.33398400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.594216,
3.821318545236,
1.6263019717440004
],
[
3.5942160000000003,
0.14066004523599998,
2.540690028256
],
[
1.1980719999999998,
3.5399984547639995,
6.7076820282559995
],
[
1.1980719999999996,
7.220656954763999,
5.793293971744
],
[
3.5942160000... | [
[
4.792288,
0,
2.9344300798961356e-16
],
[
-4.507506650779498e-16,
7.361317,
4.507506650779498e-16
],
[
0,
0,
8.333984
]
] | [
20,
20,
20,
20,
46,
46,
46,
46,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.619682 | 0 | 0.002863 | 62 | 62 | [
"Ca",
"Pb",
"Pd"
] |
mp-28945 | mp-28945 | Si2NiP3 | # generated using pymatgen
data_Si2NiP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42586248
_cell_length_b 6.42586248
_cell_length_c 6.42586248
_cell_angle_alpha 148.23367625
_cell_angle_beta 131.01941532
_cell_angle_gamma 59.56789368
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Si2NiP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51721600
_cell_length_b 5.32754200
_cell_length_c 11.15407200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.3027256885489474,
1.9596231719890027,
1.0639197926856776
],
[
2.775526090113525,
0.37121752393781265,
3.3285766603682556
],
[
1.2186903756611867,
3.6168073475396194,
4.283022647992259
],
[
2.756936627130662,
4.788969981434247,
3.263244981009816
],
... | [
[
3.3829349524067567,
0,
-0.9625796098150377
],
[
-0.6283988087254258,
4.807333997303948,
-2.2084742608515997
],
[
0,
0,
6.42586248
]
] | [
14,
14,
28,
15,
15,
15
] | [
1,
1,
1
] | -0.26707 | 0 | 0.001132 | 44 | 44 | [
"Si",
"Ni",
"P"
] |
mp-3579 | mp-3579 | UGeSe | # generated using pymatgen
data_UGeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73575342
_cell_length_b 8.73575342
_cell_length_c 8.73575342
_cell_angle_alpha 153.80428191
_cell_angle_beta 153.80428191
_cell_angle_gamma 37.38413929
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_UGeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95930400
_cell_length_b 3.95930400
_cell_length_c 16.54996601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1496672359349107,
3.3250480776009534,
4.801426572203217
],
[
0.4978749131864722,
0.5255977533401347,
2.139852183910868
],
[
1.9281502375598147,
3.8757761277743384e-17,
-0.44861866591710164
],
[
-0.10437916299912357,
1.9253229154705438,
-0.4486186660258... | [
[
3.8563004751196295,
0,
-0.8972373318342035
],
[
-0.20875832599824715,
3.8506458309410876,
-0.8972373320517125
],
[
0,
0,
8.73575342
]
] | [
92,
92,
32,
32,
34,
34
] | [
1,
1,
1
] | -0.960273 | 0 | 0 | 139 | 139 | [
"U",
"Ge",
"Se"
] |
mp-1112120 | mp-1112120 | Cs2RbScCl6 | # generated using pymatgen
data_Cs2RbScCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98380690
_cell_length_b 7.98380690
_cell_length_c 7.98380690
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2RbScCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.29080800
_cell_length_b 11.29080800
_cell_length_c 11.29080800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.304726531436495,
1.6296877591592944,
3.991903449999998
],
[
6.914179594309487,
4.889063277477889,
11.975710349999998
],
[
4.6094530628729915,
3.259375518318592,
7.983806899999999
],
[
0,
0,
0
],
[
3.3270018128143404,
5.073035469233863,
... | [
[
6.914179594309488,
0,
3.991903449999999
],
[
2.304726531436494,
6.518751036637187,
3.99190345
],
[
0,
0,
7.9838068999999985
]
] | [
55,
55,
37,
21,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.44135 | 4.088 | 0.00592 | 225 | 225 | [
"Cl",
"Cs",
"Rb",
"Sc"
] |
mp-484 | mp-484 | Te3As2 | # generated using pymatgen
data_Te3As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77178496
_cell_length_b 7.77178496
_cell_length_c 10.14114142
_cell_angle_alpha 84.61162980
_cell_angle_beta 84.61162980
_cell_angle_gamma 30.35315823
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Te3As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.00146599
_cell_length_b 4.06922400
_cell_length_c 10.14114142
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.58369616
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.4795518764937113e-16,
0.6321184464708621,
2.857369963900443
],
[
2.0346119990018336,
6.833024527581571,
6.553952399787996
],
[
2.034611999001834,
4.211579851099266,
2.9915671159804114
],
[
-7.254335315530279e-16,
3.253563122953168,
6.419755247708028
... | [
[
4.069223998003671,
0,
2.4916810720843953e-16
],
[
-2.034611999001837,
7.465142974052435,
-0.7298190563115614
],
[
0,
0,
10.14114142
]
] | [
52,
52,
52,
52,
52,
52,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.014906 | 0.5811 | 0 | 12 | 12 | [
"Te",
"As"
] |
mvc-15993 | mvc-15993 | Ca2Ni3O8 | # generated using pymatgen
data_Ca2Ni3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20025906
_cell_length_b 6.20025906
_cell_length_c 4.93153396
_cell_angle_alpha 72.89553755
_cell_angle_beta 72.89553755
_cell_angle_gamma 56.03442915
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2Ni3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.94725800
_cell_length_b 5.82498000
_cell_length_c 4.93153396
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.46061516
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.5156407803913865,
3.6613145021495623,
-0.18631029467206248
],
[
1.3557713241333398,
1.4116131364185045,
2.199924794227707
],
[
2.356706379513516,
0,
-0.7252184777145537
],
[
-0.2126573693024112,
1.281228750252028,
-0.6910620651378596
],
[
-0.62... | [
[
4.713412759027032,
0,
-1.4504369554291074
],
[
-0.8420006545023064,
5.072927638568067,
-2.736207605015247
],
[
0,
0,
6.200259059999999
]
] | [
20,
20,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.575941 | 0.9792 | 0.021091 | 12 | 12 | [
"Ca",
"Ni",
"O"
] |
mp-765230 | mp-765230 | LiVOF3 | # generated using pymatgen
data_LiVOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27688200
_cell_length_b 5.36340600
_cell_length_c 5.95165336
_cell_angle_alpha 63.66737356
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiVOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36340600
_cell_length_b 5.27688200
_cell_length_c 5.95165336
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.33262644
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.891932657808,
3.508344552935265,
1.09819344851352
],
[
1.2534916578079998,
1.298522169543762,
2.474351626191389
],
[
5.047469555049999,
1.2952198521054183,
-0.6349550409953324
],
[
2.4090285550499995,
3.511646870373608,
4.207500115700242
],
[
1... | [
[
5.276882,
0,
3.2311583253891414e-16
],
[
-2.943356972805935e-16,
4.806866722479027,
-2.379108285295091
],
[
0,
0,
5.95165336
]
] | [
3,
3,
23,
23,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.979041 | 1.5185 | 0.004353 | 4 | 4 | [
"F",
"Li",
"O",
"V"
] |
mp-31502 | mp-31502 | ScCd7 | # generated using pymatgen
data_ScCd7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31296316
_cell_length_b 6.31296316
_cell_length_c 9.43415800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.69718498
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScCd7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44830000
_cell_length_b 10.19494201
_cell_length_c 9.43415800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0197686275532973,
3.13655544437773,
7.0756185
],
[
2.374140503502948,
2.8776556837347447,
2.3585395000000005
],
[
5.152525396154209,
3.5888902775341975,
7.075618500000001
],
[
-0.7586162650979631,
2.4253208505782773,
2.3585395
],
[
1.8527542340... | [
[
6.31296316,
0,
3.86557506351458e-16
],
[
-1.9190540289437543,
6.014211128112475,
3.86557506351458e-16
],
[
0,
0,
9.434158
]
] | [
21,
21,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | [
1,
1,
1
] | -0.106608 | 0 | 0.000593 | 63 | 63 | [
"Sc",
"Cd"
] |
mp-1186772 | mp-1186772 | Ta2CrRe | # generated using pymatgen
data_Ta2CrRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46699153
_cell_length_b 4.46699153
_cell_length_c 4.46699153
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ta2CrRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31728000
_cell_length_b 6.31728000
_cell_length_c 6.31728000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.868528143469917,
2.735462483458584,
6.7004872949999985
],
[
1.2895093811566387,
0.9118208278195276,
2.2334957649999994
],
[
2.579018762313278,
1.8236416556390564,
4.46699153
],
[
0,
0,
0
]
] | [
[
3.8685281434699172,
0,
2.2334957649999994
],
[
1.2895093811566383,
3.647283311278112,
2.2334957649999994
],
[
0,
0,
4.46699153
]
] | [
73,
73,
24,
75
] | [
1,
1,
1
] | -0.250549 | 0 | 0 | 225 | 225 | [
"Cr",
"Re",
"Ta"
] |
mp-1219917 | mp-1219917 | PdRhPb4 | # generated using pymatgen
data_PdRhPb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73588043
_cell_length_b 5.73588043
_cell_length_c 5.73588043
_cell_angle_alpha 105.54105324
_cell_angle_beta 105.54105324
_cell_angle_gamma 117.65473863
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_PdRhPb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94051599
_cell_length_b 6.94051599
_cell_length_c 5.93799400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.1677467646016655,
2.2559995239652135,
-1.5368073446803938
],
[
-2.450397730521306,
4.1288175287849365,
1.3311328704849763
],
[
0.4274686913659412,
2.6391810431107046,
1.331132870353441
],
[
3.732489643114253,
1.8728180048197218... | [
[
5.526169332960361,
0,
-1.536807344879598
],
[
-3.19067580375703,
4.511999047930427,
-1.5368073444811903
],
[
0,
0,
5.735880430000001
]
] | [
46,
45,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.132291 | 0 | 0.005381 | 97 | 97 | [
"Pb",
"Pd",
"Rh"
] |
mp-1178410 | mp-1178410 | Cu2NiO4 | # generated using pymatgen
data_Cu2NiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11243588
_cell_length_b 6.11243588
_cell_length_c 5.35293903
_cell_angle_alpha 65.20079673
_cell_angle_beta 65.20079673
_cell_angle_gamma 104.70560990
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cu2NiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46692200
_cell_length_b 9.67949200
_cell_length_c 5.35293903
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.37006461
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.770589617481535,
2.367186057638493,
0.7758290222506332
],
[
1.770589617481535,
2.367186057638493,
-2.280388917749367
],
[
-0.6590647410692524,
2.367186057638493,
-1.1577719916790816
],
[
1.1115248764122825,
4.734372115276985,
-0.3819429694284485
],
... | [
[
4.859308717101575,
0,
-2.2452338521405704
],
[
-1.3181294821385048,
4.734372115276986,
-2.3155439833581637
],
[
0,
0,
6.1124358800000005
]
] | [
29,
29,
29,
29,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.916539 | 0 | 0.026577 | 15 | 15 | [
"Cu",
"Ni",
"O"
] |
mp-753508 | mp-753508 | LiCuS | # generated using pymatgen
data_LiCuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95411300
_cell_length_b 6.58622000
_cell_length_c 7.52681000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiCuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95411300
_cell_length_b 6.58622000
_cell_length_c 7.52681000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
2.9655847499999997,
5.33264498874,
4.17253228436
],
[
2.9655847499999997,
4.54668501126,
0.4091272843600005
],
[
0.9885282499999999,
1.25357501126,
3.3542777156400003
],
[
0.9885282499999999,
2.0395349887400003,
7.117682715640001
],
[
2.96558475,... | [
[
3.954113,
0,
2.421195914458469e-16
],
[
-4.0328966207401403e-16,
6.58622,
4.0328966207401403e-16
],
[
0,
0,
7.52681
]
] | [
3,
3,
3,
3,
29,
29,
29,
29,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.853522 | 0.7015 | 0.055534 | 62 | 62 | [
"Li",
"Cu",
"S"
] |
mp-1227417 | mp-1227417 | Ca2MgAg3 | # generated using pymatgen
data_Ca2MgAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01321479
_cell_length_b 6.01321479
_cell_length_c 9.06319400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000874
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca2MgAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01321479
_cell_length_b 6.01321479
_cell_length_c 9.06319400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.00660699781196,
1.7358656652896367,
5.068663750052001
],
[
2.2155558885206559e-16,
3.4717313305792743,
3.994530249948
],
[
2.2155558885206559e-16,
3.4717313305792743,
0.5370667500520021
],
[
3.00660699781196,
1.7358656652896367,
8.526127249948
],
[... | [
[
6.013213995623919,
0,
1.703404889604427e-15
],
[
-3.00660699781196,
5.207596995868911,
3.682032122579512e-16
],
[
0,
0,
9.063194
]
] | [
20,
20,
20,
20,
12,
12,
47,
47,
47,
47,
47,
47
] | [
1,
1,
1
] | -0.284415 | 0 | 0.023953 | 194 | 194 | [
"Ag",
"Ca",
"Mg"
] |
mvc-5018 | mvc-5018 | Ca2TaWO6 | # generated using pymatgen
data_Ca2TaWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75036100
_cell_length_b 5.57214400
_cell_length_c 9.74665312
_cell_angle_alpha 55.11154159
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2TaWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57214400
_cell_length_b 5.75036100
_cell_length_c 9.74665312
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.88845841
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.07004184592741247,
0.29424022200899996,
1.985051520151366
],
[
2.716029988894093,
3.1694207220089994,
2.011418844080387
],
[
5.502101823715599,
5.456120777991,
6.007889208312137
],
[
2.856113680748918,
2.580940277991,
5.981521884383116
],
[
2.7... | [
[
5.572143669643011,
0,
-0.0019187478502333951
],
[
-3.5210805962958866e-16,
5.750361,
3.5210805962958866e-16
],
[
0,
0,
7.994859476313735
]
] | [
20,
20,
20,
20,
73,
73,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.035135 | 2.1053 | 0.072615 | 14 | 14 | [
"Ca",
"O",
"Ta",
"W"
] |
mp-31031 | mp-31031 | La4PdO7 | # generated using pymatgen
data_La4PdO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00387798
_cell_length_b 7.00387798
_cell_length_c 9.42316710
_cell_angle_alpha 49.28313334
_cell_angle_beta 49.28313334
_cell_angle_gamma 33.97793476
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La4PdO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.39647200
_cell_length_b 4.09289200
_cell_length_c 9.42316710
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.00695481
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.707903397493557,
1.4673014788501169,
5.261668640853141
],
[
3.102923431139475,
5.225767709024167,
3.930512026780458
],
[
4.187686795113416,
4.424098653977336,
7.46846953525594
],
[
1.6231400335196153,
2.2689705338969453,
1.723711132377659
],
[
... | [
[
3.9237724351593664,
0,
1.164377431603212
],
[
1.8870543934736652,
6.693069187874281,
0.834360426391704
],
[
0,
0,
7.193442809638682
]
] | [
57,
57,
57,
57,
46,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.360691 | 0.4282 | 0.025224 | 12 | 12 | [
"La",
"Pd",
"O"
] |
mp-2758 | mp-2758 | SrSe | # generated using pymatgen
data_SrSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45749508
_cell_length_b 4.45749508
_cell_length_c 4.45749508
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr... | # generated using pymatgen
data_SrSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30385000
_cell_length_b 6.30385000
_cell_length_c 6.30385000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr... | [
[
0,
0,
0
],
[
2.573535984349433,
1.8197647461610795,
4.45749508
]
] | [
[
3.8603039765241487,
0,
2.2287475400000005
],
[
1.2867679921747164,
3.639529492322161,
2.2287475400000005
],
[
0,
0,
4.45749508
]
] | [
38,
34
] | [
1,
1,
1
] | -2.298315 | 2.2914 | 0 | 225 | 225 | [
"Sr",
"Se"
] |
mp-555018 | mp-555018 | RbNa2AuO2 | # generated using pymatgen
data_RbNa2AuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12824300
_cell_length_b 5.66298800
_cell_length_c 10.08263500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_RbNa2AuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12824300
_cell_length_b 5.66298800
_cell_length_c 10.08263500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.0641215,
2.831494,
2.997699925965585e-16
],
[
0,
0,
5.0413175
],
[
2.0641215,
0.43951582465600003,
2.317564233195
],
[
-2.002915855872258e-16,
3.271009824656,
2.723753266805
],
[
2.0641214999999997,
5.223472175344,
7.7650707668050005
... | [
[
4.128243,
0,
2.5278197880262336e-16
],
[
-3.467580063904936e-16,
5.662988,
3.467580063904936e-16
],
[
0,
0,
10.082635
]
] | [
37,
37,
11,
11,
11,
11,
79,
79,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.299019 | 2.1121 | 0 | 58 | 58 | [
"Au",
"Na",
"O",
"Rb"
] |
mp-764088 | mp-764088 | Li6Co2OF11 | # generated using pymatgen
data_Li6Co2OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12700672
_cell_length_b 5.45240893
_cell_length_c 8.80309439
_cell_angle_alpha 86.55925858
_cell_angle_beta 73.32011513
_cell_angle_gamma 117.97609894
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li6Co2OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12700672
_cell_length_b 5.45240893
_cell_length_c 8.80309439
_cell_angle_alpha 93.44074142
_cell_angle_beta 106.67988487
_cell_angle_gamma 117.97609894
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-0.1264788609440333,
1.9601405439082336,
0.0230556226188349
],
[
2.698178108051913,
2.0064986119274955,
4.225222538370598
],
[
2.4578584724945567,
0.2732040322695763,
1.3423934072454466
],
[
0.11356317805134968,
0.2779439072763497,
5.83788138620992
],
... | [
[
5.126945300573267,
0,
-0.025095654102855493
],
[
-2.5655045090890196,
4.54446309374192,
-1.579495154600121
],
[
0,
0,
8.695524957359813
]
] | [
3,
3,
3,
3,
3,
3,
27,
27,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.623862 | 0.7155 | 0.060245 | 1 | 1 | [
"Co",
"F",
"Li",
"O"
] |
mp-1226257 | mp-1226257 | CrFeTeO6 | # generated using pymatgen
data_CrFeTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57635000
_cell_length_b 4.57635000
_cell_length_c 9.12640500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CrFeTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57635000
_cell_length_b 4.57635000
_cell_length_c 9.12640500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.288175,
2.288175,
1.5102831314250003
],
[
0,
0,
6.073485631425
],
[
2.288175,
2.288175,
7.60824578106
],
[
0,
0,
3.04504328106
],
[
2.288175,
2.288175,
4.562289859500001
],
[
0,
0,
9.1254923595
],
[
0.89804004224... | [
[
4.57635,
0,
2.8022061896389947e-16
],
[
-2.8022061896389947e-16,
4.57635,
2.8022061896389947e-16
],
[
0,
0,
9.126405
]
] | [
24,
24,
26,
26,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.798795 | 1.5522 | 0.03187 | 102 | 102 | [
"Cr",
"Fe",
"O",
"Te"
] |
mp-1176780 | mp-1176780 | LiCoS2 | # generated using pymatgen
data_LiCoS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40753300
_cell_length_b 5.68732600
_cell_length_c 5.90215352
_cell_angle_alpha 89.97590572
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiCoS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68732600
_cell_length_b 3.40753300
_cell_length_c 5.90215352
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.02409428
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8799102089249997,
2.8436627485620853,
4.427810969974048
],
[
2.5276227910749998,
2.8436627485620853,
1.4767342099740481
],
[
2.553417815885,
0,
1.4755383800000001
],
[
0.8541151841150001,
0,
4.42661514
],
[
0.8489732168179999,
1.14716767672... | [
[
3.407533,
0,
2.086512190719489e-16
],
[
-3.4824824828811224e-16,
5.687325497124171,
0.0023916599480962044
],
[
0,
0,
5.90215352
]
] | [
3,
3,
27,
27,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.008774 | 0.6055 | 0.002511 | 13 | 13 | [
"Co",
"Li",
"S"
] |
mp-1222734 | mp-1222734 | LaU2O6 | # generated using pymatgen
data_LaU2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67963560
_cell_length_b 6.67963560
_cell_length_c 6.67963560
_cell_angle_alpha 146.18145529
_cell_angle_beta 131.09314879
_cell_angle_gamma 60.78491259
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaU2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88563800
_cell_length_b 5.53011600
_cell_length_c 11.52344399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.0074925881196632,
1.662318484909217,
3.314120241254508
],
[
2.0142357876021477,
3.3234005115073213,
-0.05386021160713702
],
[
1.6699027837880331,
1.3534731359571972,
-1.186534526118867
],
[
2.675117095620414,
2.816218275158856,... | [
[
3.717648368401666,
0,
-1.1301651425862655
],
[
-0.6959199926798554,
4.985718996416537,
-2.2892104277663634
],
[
0,
0,
6.6796356
]
] | [
57,
92,
92,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.846284 | 0 | 0.015676 | 71 | 71 | [
"La",
"O",
"U"
] |
mp-1079091 | mp-1079091 | PrCu | # generated using pymatgen
data_PrCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44026600
_cell_length_b 6.14281200
_cell_length_c 7.09650200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr... | # generated using pymatgen
data_PrCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44026600
_cell_length_b 6.14281200
_cell_length_c 7.09650200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr... | [
[
1.1100664999999998,
2.203561806264,
4.7741717205
],
[
1.1100665,
0.867844193736,
1.2259207205
],
[
3.3301994999999995,
3.939250193736,
2.3223302795000005
],
[
3.3301994999999995,
5.274967806264,
5.8705812795000005
],
[
1.1100664999999996,
5.4... | [
[
4.440266,
0,
2.718878772131411e-16
],
[
-3.761387526781976e-16,
6.142812,
3.761387526781976e-16
],
[
0,
0,
7.096502
]
] | [
59,
59,
59,
59,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.151764 | 0 | 0 | 62 | 62 | [
"Cu",
"Pr"
] |
mp-1112099 | mp-1112099 | K2CeAgCl6 | # generated using pymatgen
data_K2CeAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72815386
_cell_length_b 7.72815386
_cell_length_c 7.72815386
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_K2CeAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.92926000
_cell_length_b 10.92926000
_cell_length_c 10.92926000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.230925855704923,
1.5775028008933525,
3.8640769299999986
],
[
6.692777567114769,
4.732508402680056,
11.592230789999999
],
[
4.461851711409846,
3.1550056017867045,
7.72815386
],
[
0,
0,
0
],
[
3.3450680754508064,
4.734376165996314,
5.7938... | [
[
6.692777567114769,
0,
3.864076929999999
],
[
2.2309258557049225,
6.310011203573407,
3.8640769300000004
],
[
0,
0,
7.72815386
]
] | [
19,
19,
58,
47,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.103066 | 0.313 | 0.064488 | 225 | 225 | [
"Ag",
"Ce",
"Cl",
"K"
] |
mp-1208600 | mp-1208600 | SrTl3O5 | # generated using pymatgen
data_SrTl3O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06000061
_cell_length_b 6.06000061
_cell_length_c 14.05792200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.18706431
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SrTl3O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52462000
_cell_length_b 11.59618400
_cell_length_c 14.05792200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7623100004825751,
0.3546692877187848,
10.5434415
],
[
-6.466534728390922e-16,
5.4434227135691815,
3.514480500000001
],
[
0,
0,
0
],
[
0,
0,
7.028961
],
[
-1.1894196687331988e-16,
3.182711853714995,
12.501485107848
],
[
1.7623100... | [
[
3.5246200009651503,
0,
9.984435857448058e-16
],
[
-1.7623100004825754,
5.798092001287966,
3.7106801749337544e-16
],
[
0,
0,
14.057922
]
] | [
38,
38,
81,
81,
81,
81,
81,
81,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.507036 | 0 | 0.056338 | 63 | 63 | [
"O",
"Sr",
"Tl"
] |
mp-1183037 | mp-1183037 | ZrZnAu2 | # generated using pymatgen
data_ZrZnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69919125
_cell_length_b 4.69919125
_cell_length_c 4.69919125
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrZnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64566000
_cell_length_b 6.64566000
_cell_length_c 6.64566000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.7130793331610343,
1.9184367943752436,
4.69919125
],
[
4.069618999741551,
2.8776551915628654,
7.048786875000001
],
[
1.3565396665805167,
0.9592183971876209,
2.349595625
]
] | [
[
4.069618999741551,
0,
2.3495956250000005
],
[
1.3565396665805172,
3.8368735887504872,
2.3495956250000005
],
[
0,
0,
4.69919125
]
] | [
40,
30,
79,
79
] | [
1,
1,
1
] | -0.47001 | 0 | 0 | 225 | 225 | [
"Au",
"Zn",
"Zr"
] |
mp-676749 | mp-676749 | Li2UCl6 | # generated using pymatgen
data_Li2UCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45742740
_cell_length_b 6.45742740
_cell_length_c 6.05988700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999387
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2UCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45742740
_cell_length_b 6.45742740
_cell_length_c 6.05988700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.059887000000001,
1.8640988389764974,
3.228713500562527
],
[
6.059887000000002,
3.728197677952995,
-3.988749473509346e-7
],
[
3.0299435,
0,
1.855305304436164e-16
],
[
4.5834076522239995,
5.106922194420516e-16,
4.3268573462166
],
[
1.476479347775... | [
[
6.059887,
0,
3.710610608872328e-16
],
[
2.1410491399834455e-15,
5.592296516929491,
-3.2287142983124215
],
[
0,
0,
6.4574274
]
] | [
3,
3,
92,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.158367 | 0.1957 | 0.008629 | 162 | 162 | [
"Cl",
"Li",
"U"
] |
mp-1189166 | mp-1189166 | TmGePd2 | # generated using pymatgen
data_TmGePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60196000
_cell_length_b 7.17908900
_cell_length_c 7.25604000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmGePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60196000
_cell_length_b 7.17908900
_cell_length_c 7.25604000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.99463947956,
5.38431675,
0.16865939376000044
],
[
0.8063405204399997,
5.38431675,
3.7966793937600003
],
[
3.60732052044,
1.79477225,
7.08738060624
],
[
4.79561947956,
1.79477225,
3.45936060624
],
[
3.5801398105199995,
5.38431675,
2.7510... | [
[
5.60196,
0,
3.4302111914757534e-16
],
[
-4.3959241823219867e-16,
7.179089,
4.3959241823219867e-16
],
[
0,
0,
7.25604
]
] | [
69,
69,
69,
69,
32,
32,
32,
32,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.914333 | 0 | 0 | 62 | 62 | [
"Ge",
"Pd",
"Tm"
] |
mp-569322 | mp-569322 | Te2Ir | # generated using pymatgen
data_Te2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04980500
_cell_length_b 5.44186300
_cell_length_c 13.58747400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Te2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04980500
_cell_length_b 5.44186300
_cell_length_c 13.58747400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0124512499999998,
4.1797208306839995,
12.89899669242
],
[
1.0124512499999998,
3.983073669316,
6.105259692420001
],
[
1.01245125,
1.633794202901,
10.975648985298
],
[
3.0373537500000003,
1.4587893306839999,
7.4822143075800005
],
[
3.037353750000... | [
[
4.049805,
0,
2.4797903652104735e-16
],
[
-3.3321800521742065e-16,
5.441863,
3.3321800521742065e-16
],
[
0,
0,
13.587474
]
] | [
52,
52,
52,
52,
52,
52,
52,
52,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.568332 | 0 | 0.012389 | 62 | 62 | [
"Ir",
"Te"
] |
mp-1079267 | mp-1079267 | LiHg3 | # generated using pymatgen
data_LiHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38906287
_cell_length_b 6.38906287
_cell_length_c 5.25112200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000898
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38906287
_cell_length_b 6.38906287
_cell_length_c 5.25112200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9383415000000013,
3.68872683407675,
5.781362740538259e-7
],
[
1.3127805000000006,
1.844363417038375,
3.1945317240681375
],
[
3.9383415000000004,
0.9384010404086229,
1.6253585740155256
],
[
3.9383415000000004,
0.9384010404086229,
4.763710979199614
],
... | [
[
5.251122,
0,
3.2153848746161237e-16
],
[
2.118381614375722e-15,
5.533090251115124,
-3.194530567795589
],
[
0,
0,
6.38906287
]
] | [
3,
3,
80,
80,
80,
80,
80,
80
] | [
1,
1,
1
] | -0.179624 | 0 | 0.007278 | 194 | 194 | [
"Hg",
"Li"
] |
mp-866824 | mp-866824 | Ca2SnS4 | # generated using pymatgen
data_Ca2SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97592600
_cell_length_b 7.08499200
_cell_length_c 11.51915400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97592600
_cell_length_b 7.08499200
_cell_length_c 11.51915400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9879629999999997,
2.937706912896,
9.386947075446
],
[
1.9879629999999997,
4.147285087104001,
2.1322069245540005
],
[
1.9879629999999995,
6.480202912895999,
7.891783924554001
],
[
1.987963,
0.6047890871039999,
3.627370075446
],
[
-2.169153193696... | [
[
3.975926,
0,
2.4345525247733695e-16
],
[
-4.338306387392302e-16,
7.084992,
4.338306387392302e-16
],
[
0,
0,
11.519154
]
] | [
20,
20,
20,
20,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.650818 | 0.8987 | 0.028041 | 55 | 55 | [
"Ca",
"S",
"Sn"
] |
mp-1239125 | mp-1239125 | ZrCrCuS4 | # generated using pymatgen
data_ZrCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08274789
_cell_length_b 6.07054117
_cell_length_c 5.96873981
_cell_angle_alpha 92.52322457
_cell_angle_beta 89.99799647
_cell_angle_gamma 90.00040745
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96873981
_cell_length_b 7.08274789
_cell_length_c 6.07054117
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.52322457
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1179072343074954,
3.0323520230773195,
5.412060685421457
],
[
2.984329458254681,
0.000030323277644077387,
3.4261640833869995
],
[
3.1179066109625446,
3.0320669842674612,
1.7643392792415638
],
[
2.984567049635685,
0.00013948707716491057,
7.08021747348599... | [
[
5.968739806350787,
0,
0.00020871605850722672
],
[
0.2672515864457023,
6.064655528910409,
0.00004316970675181417
],
[
0,
0,
7.08274789
]
] | [
40,
40,
24,
24,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.185608 | 0.276 | 0.073204 | 3 | 3 | [
"Cr",
"Cu",
"S",
"Zr"
] |
mp-1223624 | mp-1223624 | K3PO3F2 | # generated using pymatgen
data_K3PO3F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69987229
_cell_length_b 7.61790654
_cell_length_c 7.41571550
_cell_angle_alpha 61.60048371
_cell_angle_beta 60.49219593
_cell_angle_gamma 57.90732036
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K3PO3F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.36699601
_cell_length_b 10.60644800
_cell_length_c 11.16491800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.565752972198026,
4.978269313415767,
-5.6859109499133105
],
[
0.8284638266567385,
1.1566465982577305,
-1.321059417273908
],
[
3.946988957462399,
1.884840603474521,
4.061007881472743
],
[
0.5142212425269993,
4.343607079937027,
-3.5568986582701427
],
... | [
[
6.523253329147539,
0,
-3.5270387486780463
],
[
-2.0994946699667656,
6.176160310225182,
-3.527038748032204
],
[
0,
0,
7.61790654
]
] | [
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19,
19,
19,
19,
19,
15,
15,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.792341 | 4.6692 | 0.016725 | 42 | 42 | [
"F",
"K",
"O",
"P"
] |
mp-997009 | mp-997009 | BaAuO2 | # generated using pymatgen
data_BaAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37250312
_cell_length_b 6.37250312
_cell_length_c 3.93256210
_cell_angle_alpha 89.84497013
_cell_angle_beta 89.84497013
_cell_angle_gamma 108.42522010
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45301400
_cell_length_b 10.33865400
_cell_length_c 3.93256210
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.26510903
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9438939391004433,
3.0228933867032115,
-0.9964273002287629
],
[
3.9552401738359877,
6.045786773406423,
1.1827563180782508
],
[
1.9662738521824497,
0,
0.005320320732111617
],
[
1.9776200869179938,
3.0228933867032115,
2.1845039390391254
],
[
1.085... | [
[
3.9325477043648993,
0,
0.010640641464223234
],
[
0.02269246947108823,
6.045786773406423,
-2.0141358833859724
],
[
0,
0,
6.37250312
]
] | [
56,
56,
79,
79,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.783483 | 1.223 | 0.029478 | 12 | 12 | [
"Ba",
"Au",
"O"
] |
mp-1184249 | mp-1184249 | ErTmHg2 | # generated using pymatgen
data_ErTmHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22079564
_cell_length_b 5.22079564
_cell_length_c 5.22079564
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErTmHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38332000
_cell_length_b 7.38332000
_cell_length_c 7.38332000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0142277681380234,
2.1313808948911888,
5.220795639999999
],
[
0,
0,
0
],
[
4.5213416522070355,
3.197071342336784,
7.831193459999998
],
[
1.5071138840690115,
1.0656904474455937,
2.6103978199999993
]
] | [
[
4.521341652207036,
0,
2.6103978199999993
],
[
1.507113884069011,
4.262761789782378,
2.6103978199999998
],
[
0,
0,
5.220795639999999
]
] | [
68,
69,
80,
80
] | [
1,
1,
1
] | -0.477451 | 0 | 0.006008 | 225 | 225 | [
"Er",
"Hg",
"Tm"
] |
mp-1225500 | mp-1225500 | DyHoAl4 | # generated using pymatgen
data_DyHoAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55433649
_cell_length_b 5.55433649
_cell_length_c 5.55433649
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyHoAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85501799
_cell_length_b 7.85501799
_cell_length_c 7.85501799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.810196501506892,
3.4013225650553296,
8.331504735000001
],
[
0,
0,
0
],
[
3.2068008744689283,
3.9683547823273266,
5.554336490000001
],
[
2.405032511401259,
1.7006113964633771,
4.165632949265467
],
[
2.405032511401259,
1.7006113964633771,
... | [
[
4.8101965015068915,
0,
2.7771682450000004
],
[
1.6033988338356306,
4.535096753407107,
2.7771682450000004
],
[
0,
0,
5.55433649
]
] | [
66,
67,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.5144 | 0 | 0.000096 | 216 | 216 | [
"Al",
"Dy",
"Ho"
] |
mp-1290806 | mp-1290806 | LiTiNiO4 | # generated using pymatgen
data_LiTiNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79234077
_cell_length_b 5.92848230
_cell_length_c 5.79234487
_cell_angle_alpha 118.13317130
_cell_angle_beta 88.36727773
_cell_angle_gamma 61.46665581
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiTiNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30748996
_cell_length_b 8.07406663
_cell_length_c 5.99098748
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.55814667
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7278806111492053,
0.6298774252805586,
0.0791157811570256
],
[
1.7135360593535924,
4.178273788292964,
0.35131237199603743
],
[
4.274696032467533,
2.404061182333121,
1.8138632918166138
],
[
-1.6665777058194744,
4.808146405422309,
0.19741073148565524
],... | [
[
5.107990934910709,
0,
-2.7312341907412874
],
[
-1.6665793723988471,
4.808151213573523,
-2.7668491458555238
],
[
0,
0,
5.9285142209840656
]
] | [
3,
3,
22,
22,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.342191 | 0.6869 | 0.047335 | 15 | 15 | [
"Li",
"Ni",
"O",
"Ti"
] |
mp-1183100 | mp-1183100 | Ac3Cd | # generated using pymatgen
data_Ac3Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72701227
_cell_length_b 7.72701227
_cell_length_c 6.01933200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000232
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ac3Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72701227
_cell_length_b 7.72701227
_cell_length_c 6.01933200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.5144990000000025,
5.528354370097646,
-1.8483783812545687
],
[
4.514499000000002,
2.326868789273433,
9.421873252381391e-8
],
[
4.5144990000000025,
5.528354370097646,
1.848378828958832
],
[
1.5048330000000012,
1.1634343946367172,
5.711884787216067
],
... | [
[
6.019332,
0,
3.685777833402618e-16
],
[
2.5619973004493016e-15,
6.691788764734363,
-3.8635058640385034
],
[
0,
0,
7.727012270000001
]
] | [
89,
89,
89,
89,
89,
89,
48,
48
] | [
1,
1,
1
] | -0.024983 | 0 | 0.065255 | 194 | 194 | [
"Ac",
"Cd"
] |
mp-20487 | mp-20487 | La3Ga | # generated using pymatgen
data_La3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93238100
_cell_length_b 4.93238100
_cell_length_c 4.93238100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_La3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93238100
_cell_length_b 4.93238100
_cell_length_c 4.93238100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
-1.5101061509563055e-16,
2.4661905,
2.4661905
],
[
2.4661905,
2.4661905,
3.020212301912611e-16
],
[
2.4661905,
0,
2.4661905
],
[
0,
0,
0
]
] | [
[
4.932381,
0,
3.020212301912611e-16
],
[
-3.020212301912611e-16,
4.932381,
3.020212301912611e-16
],
[
0,
0,
4.932381
]
] | [
57,
57,
57,
31
] | [
1,
1,
1
] | -0.262223 | 0 | 0.045497 | 221 | 221 | [
"La",
"Ga"
] |
mp-11040 | mp-11040 | EuZnSn | # generated using pymatgen
data_EuZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80035000
_cell_length_b 7.81925700
_cell_length_c 8.11515600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80035000
_cell_length_b 7.81925700
_cell_length_c 8.11515600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2000874999999998,
3.88312121877,
1.7145863899920004
],
[
3.6002624999999995,
3.9361357812300004,
6.400569610008001
],
[
1.2000874999999995,
7.7927497187700006,
2.3429916100080006
],
[
3.6002625,
0.02650728123,
5.7721643899920005
],
[
3.6002625,... | [
[
4.80035,
0,
2.9393666311434984e-16
],
[
-4.787914028380268e-16,
7.819257,
4.787914028380268e-16
],
[
0,
0,
8.115156
]
] | [
63,
63,
63,
63,
30,
30,
30,
30,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.542843 | 0 | 0 | 62 | 62 | [
"Eu",
"Sn",
"Zn"
] |
mp-12890 | mp-12890 | HfU3Sb5 | # generated using pymatgen
data_HfU3Sb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.22976838
_cell_length_b 9.22976838
_cell_length_c 6.18156800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000274
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfU3Sb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.22976838
_cell_length_b 9.22976838
_cell_length_c 6.18156800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.090784,
0,
1.8925593662279265e-16
],
[
0,
0,
0
],
[
1.5453920000000019,
4.89741004118168,
2.8275213178802954
],
[
4.6361760000000025,
4.897410041181681,
6.4022475305278155
],
[
4.636176000000001,
4.799945416215104e-16,
5.65504216735248
... | [
[
6.181568,
0,
3.785118732455853e-16
],
[
3.060256765097001e-15,
7.9932136674332455,
-4.614883807748351
],
[
0,
0,
9.22976838
]
] | [
72,
72,
92,
92,
92,
92,
92,
92,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.507251 | 0 | 0 | 193 | 193 | [
"Hf",
"Sb",
"U"
] |
mp-1078775 | mp-1078775 | Nd(CrB3)2 | # generated using pymatgen
data_Nd(CrB3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53266265
_cell_length_b 5.53266265
_cell_length_c 5.53266265
_cell_angle_alpha 147.39413511
_cell_angle_beta 107.19355415
_cell_angle_gamma 82.06799469
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Nd(CrB3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10621200
_cell_length_b 6.56687400
_cell_length_c 8.34679800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.5512335079621526,
2.5805231861154896,
4.456023350046682
],
[
2.698058367311653,
0.7938721529765689,
1.8404379161949256
],
[
1.4230945569533957,
4.36717421925441,
6.199645897601106
],
[
1.649511824574567,
0.7192743887123425,
5.425506308431435
],
[
... | [
[
2.9813140916592564,
0,
0.8719628862973319
],
[
1.1398388326057918,
5.161046372230978,
1.6354582776917135
],
[
0,
0,
5.532662649806987
]
] | [
60,
24,
24,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.532245 | 0 | 0.014756 | 71 | 71 | [
"B",
"Cr",
"Nd"
] |
mp-8689 | mp-8689 | V4GeSe8 | # generated using pymatgen
data_V4GeSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24558177
_cell_length_b 7.24558177
_cell_length_c 7.24558177
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V4GeSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.24680001
_cell_length_b 10.24680001
_cell_length_c 10.24680001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.183238585344947,
4.771484786162733,
7.245581770000001
],
[
5.893011859947133,
2.353500232637263,
7.24558177
],
[
3.3283519480438533,
2.353500232637263,
8.7262888605172
],
[
3.3283519480438533,
2.353500232637264,
5.7648746794828005
],
[
0,
0... | [
[
6.274857878017419,
0,
3.6227908849999992
],
[
2.0916192926724726,
5.91599274203726,
3.6227908850000006
],
[
0,
0,
7.245581769999999
]
] | [
23,
23,
23,
23,
32,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.94525 | 0 | 0 | 216 | 216 | [
"V",
"Ge",
"Se"
] |
mp-1214889 | mp-1214889 | Al11Re4 | # generated using pymatgen
data_Al11Re4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17827500
_cell_length_b 5.19082961
_cell_length_c 9.00301606
_cell_angle_alpha 105.20044406
_cell_angle_beta 90.09126709
_cell_angle_gamma 99.74886414
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Al11Re4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17827500
_cell_length_b 5.19082961
_cell_length_c 9.00301606
_cell_angle_alpha 105.20044406
_cell_angle_beta 90.09126709
_cell_angle_gamma 99.74886414
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9600704131594275,
1.3595098773525478,
5.302486590097012
],
[
0.3370659195487048,
3.571610461249367,
2.331262766049127
],
[
0.3467756651968575,
2.2660864893638326,
7.224456594444227
],
[
3.9503606675112755,
2.6650338492380823,
0.4092927617019111
],
... | [
[
5.178268430411533,
0,
-0.008248528855418335
],
[
-0.8811320977034004,
4.9311203386019145,
-1.361018174998443
],
[
0,
0,
9.00301606
]
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
75,
75,
75,
75
] | [
1,
1,
1
] | -0.341599 | 0 | 0 | 2 | 2 | [
"Al",
"Re"
] |
mp-12271 | mp-12271 | MgSeO3 | # generated using pymatgen
data_MgSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07224800
_cell_length_b 5.98990100
_cell_length_c 7.77857900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07224800
_cell_length_b 5.98990100
_cell_length_c 7.77857900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.536124,
0,
1.552928069420391e-16
],
[
-1.8338782717148825e-16,
2.9949505,
1.8338782717148825e-16
],
[
-1.8338782717148825e-16,
2.9949505,
3.8892895
],
[
2.536124,
0,
3.8892895
],
[
4.980526539416,
0.131610104772,
1.9446447500000001
],... | [
[
5.072248,
0,
3.105856138840782e-16
],
[
-3.667756543429765e-16,
5.989901,
3.667756543429765e-16
],
[
0,
0,
7.778579
]
] | [
12,
12,
12,
12,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.030774 | 4.0775 | 0 | 62 | 62 | [
"Mg",
"O",
"Se"
] |
mp-1187522 | mp-1187522 | YbSmCd2 | # generated using pymatgen
data_YbSmCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38023691
_cell_length_b 5.38023691
_cell_length_c 5.38023691
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbSmCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60880401
_cell_length_b 7.60880401
_cell_length_c 7.60880401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.106281228292462,
2.1964725207980753,
5.380236910000001
],
[
1.5531406141462316,
1.0982362603990365,
2.690118455000001
],
[
4.659421842438691,
3.2947087811971136,
8.070355365
]
] | [
[
4.65942184243869,
0,
2.6901184550000004
],
[
1.55314061414623,
4.392945041596152,
2.690118455
],
[
0,
0,
5.380236909999999
]
] | [
70,
62,
48,
48
] | [
1,
1,
1
] | -0.370071 | 0 | 0 | 225 | 225 | [
"Cd",
"Sm",
"Yb"
] |
mp-570670 | mp-570670 | YOs2 | # generated using pymatgen
data_YOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33459183
_cell_length_b 5.33459183
_cell_length_c 8.84356200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999795
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33459183
_cell_length_b 5.33459183
_cell_length_c 8.84356200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
2.667295997648135,
1.5399639986279976,
4.9928097983400015
],
[
-1.1596128500137682e-15,
3.079927997255995,
3.8507522016600007
],
[
-1.1596128500137682e-15,
3.079927997255995,
0.5710287983400009
],
[
2.667295997648135,
1.5399639986279976,
8.27253320166000... | [
[
5.334591995296271,
0,
1.5111669226216286e-15
],
[
-2.667295997648137,
4.619891995883992,
3.2664954046835606e-16
],
[
0,
0,
8.843562
]
] | [
39,
39,
39,
39,
76,
76,
76,
76,
76,
76,
76,
76
] | [
1,
1,
1
] | -0.296037 | 0 | 0 | 194 | 194 | [
"Y",
"Os"
] |
mp-636232 | mp-636232 | CeInAu2 | # generated using pymatgen
data_CeInAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05368227
_cell_length_b 5.05368227
_cell_length_c 5.05368227
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeInAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14698601
_cell_length_b 7.14698601
_cell_length_c 7.14698601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.9177448189833384,
2.063157147275034,
5.053682269999999
],
[
4.376617228475008,
3.0947357209125514,
7.580523404999999
],
[
1.4588724094916692,
1.0315785736375165,
2.526841134999999
]
] | [
[
4.376617228475009,
0,
2.5268411349999997
],
[
1.4588724094916685,
4.1263142945500695,
2.5268411349999993
],
[
0,
0,
5.0536822699999995
]
] | [
58,
49,
79,
79
] | [
1,
1,
1
] | -0.636181 | 0 | 0 | 225 | 225 | [
"Au",
"Ce",
"In"
] |
mp-1220500 | mp-1220500 | NbAlNi | # generated using pymatgen
data_NbAlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93326101
_cell_length_b 4.93411155
_cell_length_c 7.99431600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 61.24898172
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbAlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02653130
_cell_length_b 8.49111447
_cell_length_c 7.99431600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.494061120313462,
1.4441378882461582,
3.5880408843840015
],
[
0.09100181213900121,
2.866867266426356,
4.565601833496001
],
[
0.09100181213900121,
2.866867266426356,
7.425872166504001
],
[
2.494061120313462,
1.4441378882461582,
0.4091171156160012
],
... | [
[
4.93326101,
0,
3.0207511526274695e-16
],
[
-2.373329120555019,
4.325825432604618,
3.021271958171742e-16
],
[
0,
0,
7.994316
]
] | [
41,
41,
41,
41,
13,
13,
13,
13,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.42802 | 0 | 0.012082 | 38 | 38 | [
"Al",
"Nb",
"Ni"
] |
mp-862737 | mp-862737 | LiHgPd2 | # generated using pymatgen
data_LiHgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53064104
_cell_length_b 4.53064104
_cell_length_c 4.53064104
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiHgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40729401
_cell_length_b 6.40729401
_cell_length_c 6.40729401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.615766824045566,
1.849626459285418,
4.53064104
],
[
3.9236502360683487,
2.7744396889281275,
6.79596156
],
[
1.3078834120227831,
0.9248132296427096,
2.2653205200000004
]
] | [
[
3.9236502360683487,
0,
2.2653205200000004
],
[
1.3078834120227831,
3.6992529185708367,
2.2653205200000004
],
[
0,
0,
4.53064104
]
] | [
3,
80,
46,
46
] | [
1,
1,
1
] | -0.35435 | 0 | 0 | 225 | 225 | [
"Li",
"Hg",
"Pd"
] |
mp-1079664 | mp-1079664 | Nd2InNi2 | # generated using pymatgen
data_Nd2InNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59078200
_cell_length_b 7.59078200
_cell_length_c 3.78810400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nd2InNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59078200
_cell_length_b 7.59078200
_cell_length_c 3.78810400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8940519999999998,
5.12495442121,
1.3295634212100007
],
[
1.8940519999999996,
2.46582757879,
6.261218578790001
],
[
1.8940519999999998,
1.3295634212100003,
2.4658275787900004
],
[
1.8940519999999994,
6.261218578790001,
5.124954421210001
],
[
3.7... | [
[
3.788104,
0,
2.319544719218643e-16
],
[
-4.648013439662672e-16,
7.590782,
4.648013439662672e-16
],
[
0,
0,
7.590782
]
] | [
60,
60,
60,
60,
49,
49,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.429386 | 0 | 0 | 127 | 127 | [
"In",
"Nd",
"Ni"
] |
mp-11475 | mp-11475 | TmHg | # generated using pymatgen
data_TmHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68225400
_cell_length_b 3.68225400
_cell_length_c 3.68225400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm... | # generated using pymatgen
data_TmHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68225400
_cell_length_b 3.68225400
_cell_length_c 3.68225400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm... | [
[
1.8411269999999997,
1.841127,
1.8411270000000002
],
[
0,
0,
0
]
] | [
[
3.682254,
0,
2.254730287373769e-16
],
[
-2.254730287373769e-16,
3.682254,
2.254730287373769e-16
],
[
0,
0,
3.682254
]
] | [
69,
80
] | [
1,
1,
1
] | -0.481933 | 0 | 0 | 221 | 221 | [
"Hg",
"Tm"
] |
mp-1217263 | mp-1217263 | TePdSe | # generated using pymatgen
data_TePdSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97019412
_cell_length_b 3.97019412
_cell_length_c 5.10918000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000199
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TePdSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97019412
_cell_length_b 3.97019412
_cell_length_c 5.10918000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
1.3436581390200009
],
[
1.9850970002905841,
1.1460963334496168,
5.061444931260001
],
[
1.5078734551891684e-16,
2.2921926668992345,
3.8132569297200005
]
] | [
[
3.9701940005811673,
0,
1.1246644270750625e-15
],
[
-1.985097000290584,
3.438289000348851,
2.4310427605258215e-16
],
[
0,
0,
5.10918
]
] | [
52,
46,
34
] | [
1,
1,
1
] | -0.606347 | 0 | 0 | 156 | 156 | [
"Pd",
"Se",
"Te"
] |
mp-1104676 | mp-1104676 | Os(SeBr6)2 | # generated using pymatgen
data_Os(SeBr6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.39031743
_cell_length_b 9.39031743
_cell_length_c 7.01534071
_cell_angle_alpha 72.12471451
_cell_angle_beta 72.12471451
_cell_angle_gamma 79.02675503
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Os(SeBr6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.48880999
_cell_length_b 11.94933599
_cell_length_c 7.01534071
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.44500372
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
0
],
[
3.5655212456545162,
6.420542709167176,
8.654526857264692
],
[
5.563204531395806,
2.465996994760531,
4.676574649052347
],
[
3.4805152996735025,
6.6494066527021305,
2.233980048933665
],
[
1.7412631344946787,
0.346104061848872,
... | [
[
6.676688420723498,
0,
2.1533316070591773
],
[
2.4520373563268247,
8.886539703927706,
1.7874524692578617
],
[
0,
0,
9.39031743
]
] | [
76,
34,
34,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -0.579481 | 0.0875 | 0.046048 | 12 | 12 | [
"Br",
"Os",
"Se"
] |
mp-1208642 | mp-1208642 | SrBeGe | # generated using pymatgen
data_SrBeGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07382753
_cell_length_b 4.07382753
_cell_length_c 4.64109000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999242
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrBeGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07382753
_cell_length_b 4.07382753
_cell_length_c 4.64109000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.464369456562889e-18,
2.35202533125245,
2.320545
],
[
0,
0,
0
],
[
2.0369139983725875,
1.1760126656262253,
4.641090000000001
]
] | [
[
4.073827996745174,
0,
1.1540215488943565e-15
],
[
-2.036913998372587,
3.5280379968786764,
2.494499922446434e-16
],
[
0,
0,
4.64109
]
] | [
38,
4,
32
] | [
1,
1,
1
] | -0.347004 | 0 | 0.066665 | 187 | 187 | [
"Be",
"Ge",
"Sr"
] |
mp-1223982 | mp-1223982 | Ho2In3Cu | # generated using pymatgen
data_Ho2In3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72163178
_cell_length_b 4.72163178
_cell_length_c 7.47519600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999685
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ho2In3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72163178
_cell_length_b 4.72163178
_cell_length_c 7.47519600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.3608160024037153,
1.3630176679665396,
2.0728269996240014
],
[
2.3608160024037153,
1.3630176679665396,
5.503837310880001
],
[
1.2742636611125203e-16,
2.7260353359330787,
3.8616563528160004
],
[
1.2742636611125203e-16,
2.7260353359330787,
7.0951869361440... | [
[
4.7216320048074305,
0,
1.3375294891808056e-15
],
[
-2.3608160024037166,
4.089053003899619,
2.8911656230647095e-16
],
[
0,
0,
7.475196
]
] | [
67,
67,
49,
49,
49,
29
] | [
1,
1,
1
] | -0.385775 | 0 | 0.031053 | 156 | 156 | [
"Cu",
"Ho",
"In"
] |
mvc-11949 | mvc-11949 | CaCr2F10 | # generated using pymatgen
data_CaCr2F10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56457097
_cell_length_b 5.56457097
_cell_length_c 7.58232198
_cell_angle_alpha 69.75364200
_cell_angle_beta 69.75364200
_cell_angle_gamma 71.65786215
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaCr2F10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02315600
_cell_length_b 6.51463400
_cell_length_c 7.58232198
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.26633018
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.347385087479546,
2.3464999334043632,
1.9256610752212933
],
[
6.344577446420877,
5.059128186858141,
5.773873053419072
],
[
0.038365501485518975,
0.02445267776120942,
5.659771077023514
],
[
1.3432008853716288,
1.2048505852455553,
5.661650697544243
],
... | [
[
5.220754687163946,
0,
1.925661075221293
],
[
1.1561645381416001,
5.091125913222745,
1.9256610752212933
],
[
0,
0,
7.58232198
]
] | [
20,
24,
24,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.01919 | 2.3805 | 0.010343 | 5 | 5 | [
"Ca",
"Cr",
"F"
] |
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